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[ CAS No. 86393-32-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86393-32-0
Chemical Structure| 86393-32-0
Structure of 86393-32-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86393-32-0 ]

CAS No. :86393-32-0 MDL No. :MFCD00242856
Formula : C17H21ClFN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ARPUHYJMCVWYCZ-UHFFFAOYSA-N
M.W : 385.82 Pubchem ID :62998
Synonyms :
Bay-09867 hydrochloride monohydrate;Ciprofloxacin hydrochloride hydrate;Ciprofloxacin HCl monohydrate
Chemical Name :1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride hydrate

Calculated chemistry of [ 86393-32-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.41
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 105.26
TPSA : 83.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.75
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.85
Solubility : 5.5 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 113.0 mg/ml ; 0.293 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.121 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 86393-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P260-P270-P264-P308+P311-P405 UN#:N/A
Hazard Statements:H371 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 86393-32-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 86393-32-0 ]

[ 86393-32-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 86393-32-0 ]
  • [ 7732-18-5 ]
  • mercury dichloride [ No CAS ]
  • (H-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylic acid)2HgCl4*2H2O [ No CAS ]
  • 2
  • [ 86393-32-0 ]
  • aqueous cadmium chloride [ No CAS ]
  • (H-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carbohylic acid)2(CdCl4)*2H2O [ No CAS ]
  • 3
  • [ 86393-32-0 ]
  • aqueous cadmium chloride [ No CAS ]
  • (H2-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylic acid)CdCl4*H2O [ No CAS ]
  • 4
  • [ 86393-32-0 ]
  • mercury dichloride [ No CAS ]
  • (H2-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylic acid)HgCl4 [ No CAS ]
  • 5
  • [ 86393-32-0 ]
  • europium(III) chloride hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • [Eu(ciprofloxacin)(ciprofloxacin(-1H))(H2O)4]Cl2*8H2O [ No CAS ]
  • 6
  • [ 86393-32-0 ]
  • [ 93107-08-5 ]
YieldReaction ConditionsOperation in experiment
88 - 100% In ethanol; for 24 - 72h;Product distribution / selectivity; Example 1; Ciprofloxacin hydrochloride monohydrate (50.2 g, 130 mmol) was suspended in absolute ethanol (350 mL) and vigorously stirred for 24 hours. The solids were collected by filtration and dried under vacuum at 60 C. to give anhydrous ciprofloxacin hydrochloride as a white solid (41.9 g, 114 mmol, 88% yield), giving the IR spectrum shown in FIG. 1 and the powder X-ray diffraction pattern of FIG. 3, bottom trace, peaks as listed on FIG. 4. The absence of any peaks attributable to hydration or solvent residue is to be noted.; Example 3; Ciprofloxacin hydrochloride monohydrate was placed in an open vial, which in turn was placed inside a closed jar containing absolute ethanol. After 3 days, analysis of the solid by powder X-ray diffraction showed complete conversion into anhydrous ciprofloxacin hydrochloride, 100% yield. The product gave the same IR and X-ray spectra as that of Example 1.
88% In iso-butanol; for 2h;Product distribution / selectivity; Example 2 Ciprofloxacin hydrochloride monohydrate (50.3 g, 130 mmol) was suspended in 2-butanol 350 mL and vigorously stirred for 2 hours. The suspension was then heated to reflux and 170 mL of liquid were distilled off. After cooling to room temperature, the solids were collected by filtration and dried under vacuum at 60 C. to give anhydrous ciprofloxacin hydrochloride as a white solid (42.3 g, 115 mmol, 88% yield). The product gave the same IR and X-ray spectra as that of Example 1.
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